3-amino-7-nitro-2,4-diphenylisoquinolin-1-one

C21H15N3O3 — CID 15696009

IUPAC3-amino-7-nitro-2,4-diphenylisoquinolin-1-one
SMILESNc1c(-c2ccccc2)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H15N3O3/c22-20-19(14-7-3-1-4-8-14)17-12-11-16(24(26)27)13-18(17)21(25)23(20)15-9-5-2-6-10-15/h1-13H,22H2
InChIKeyBIYZRJLIOCXSKF-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.15
Rot. Bonds3

About 3-amino-7-nitro-2,4-diphenylisoquinolin-1-one

3-amino-7-nitro-2,4-diphenylisoquinolin-1-one (PubChem CID 15696009) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-amino-7-nitro-2,4-diphenylisoquinolin-1-one.

Molecular Properties

Compound Name3-amino-7-nitro-2,4-diphenylisoquinolin-1-one
PubChem CID15696009
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name3-amino-7-nitro-2,4-diphenylisoquinolin-1-one
SMILESNc1c(-c2ccccc2)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H15N3O3/c22-20-19(14-7-3-1-4-8-14)17-12-11-16(24(26)27)13-18(17)21(25)23(20)15-9-5-2-6-10-15/h1-13H,22H2
InChIKeyBIYZRJLIOCXSKF-UHFFFAOYSA-N
XLogP4.15
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-nitro-2,4-diphenylisoquinolin-1-one?
The IUPAC name of 3-amino-7-nitro-2,4-diphenylisoquinolin-1-one (CID 15696009) is 3-amino-7-nitro-2,4-diphenylisoquinolin-1-one.
What is the SMILES notation for 3-amino-7-nitro-2,4-diphenylisoquinolin-1-one?
The canonical SMILES for 3-amino-7-nitro-2,4-diphenylisoquinolin-1-one is Nc1c(-c2ccccc2)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-amino-7-nitro-2,4-diphenylisoquinolin-1-one?
The InChIKey is BIYZRJLIOCXSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c22-20-19(14-7-3-1-4-8-14)17-12-11-16(24(26)27)13-18(17)21(25)23(20)15-9-5-2-6-10-15/h1-13H,22H2.
What are the key properties of 3-amino-7-nitro-2,4-diphenylisoquinolin-1-one?
3-amino-7-nitro-2,4-diphenylisoquinolin-1-one has a molecular weight of 357.37 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-nitro-2,4-diphenylisoquinolin-1-one is sourced from PubChem (CID 15696009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).